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PUBCHEM-ZINC01233811

 MMsINC code: MMs02790907
Type: Neutral
Formula: C25H30NO+
SMILES:   O1C2C(C=3C(CCCC=3)C1c1ccc[n+](c1)Cc1ccccc1)CCCC2
InChI:   InChI=1/C25H30NO/c1-2-9-19(10-3-1)17-26-16-8-11-20(18-26)25-23-14-5-4-12-21(23)22-13-6-7-15-24(22)27-25/h1-3,8-12,16,18,22-25H,4-7,13-15,17H2/q+1/t22-,23+,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.521 g/mol  logS: -4.38824  SlogP: 5.7409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153249  Sterimol/B1: 3.66108  Sterimol/B2: 4.55356  Sterimol/B3: 4.73479
  Sterimol/B4: 7.56084  Sterimol/L: 14.3916 
 
 Surface and Volume Properties
  Accessible surface: 617.068  Positive charged surface: 454.507  Negative charged surface: 162.561  Volume: 378.5
  Hydrophobic surface: 568.956  Hydrophilic surface: 48.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.